(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C30H25FN4O — CID 135131766

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,13-14,17-18,23H,11-12,15H2,1-2H3/t17-,18?,23-,30-/m1/s1
InChIKeyDPOPCEZVFMGRTH-VOEIZJJQSA-N
MW476.56 g/mol
LogP6.07
Rot. Bonds2

About (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131766) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131766
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,13-14,17-18,23H,11-12,15H2,1-2H3/t17-,18?,23-,30-/m1/s1
InChIKeyDPOPCEZVFMGRTH-VOEIZJJQSA-N
XLogP6.07
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131766) is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is DPOPCEZVFMGRTH-VOEIZJJQSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-17-23-12-11-22-26(21-8-3-5-9-24(21)31)34-29(20-13-14-33-25-10-6-4-7-19(20)25)35-28(22)30(23,2)15-18(16-32)27(17)36/h3-10,13-14,17-18,23H,11-12,15H2,1-2H3/t17-,18?,23-,30-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 476.56 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).